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	hartrees
Energy at 0K	-79.257853
Energy at 298.15K	-79.263857
HF Energy	-79.257853
Nuclear repulsion energy	42.446833

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)	Raman Act (Å⁴/u)	Dep P	Dep U
1	A_1g	3157	2868	0.00	302.61	0.01	0.02
2	A_1g	1548	1407	0.00	0.66	0.16	0.27
3	A_1g	1050	954	0.00	15.89	0.20	0.34
4	A_1u	328	298	0.00	0.00	0.00	0.00
5	A_2u	3150	2862	71.91	0.00	0.00	0.00
6	A_2u	1521	1382	0.46	0.00	0.00	0.00
7	E_g	3193	2901	0.00	127.53	0.75	0.86
7	E_g	3193	2901	0.00	127.53	0.75	0.86
8	E_g	1615	1467	0.00	9.46	0.75	0.86
8	E_g	1615	1467	0.00	9.46	0.75	0.86
9	E_g	1322	1201	0.00	0.18	0.75	0.86
9	E_g	1322	1201	0.00	0.18	0.75	0.86
10	E_u	3220	2926	97.17	0.00	0.00	0.00
10	E_u	3220	2926	97.17	0.00	0.00	0.00
11	E_u	1619	1471	7.95	0.00	0.00	0.00
11	E_u	1619	1471	7.95	0.00	0.00	0.00
12	E_u	880	799	2.36	0.00	0.00	0.00
12	E_u	880	799	2.36	0.00	0.00	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.762
C2	0.000	0.000	-0.762
H3	0.000	1.011	1.155
H4	-0.875	-0.505	1.155
H5	0.875	-0.505	1.155
H6	0.000	-1.011	-1.155
H7	-0.875	0.505	-1.155
H8	0.875	0.505	-1.155

	C1	C2	H3	H4	H5	H6	H7	H8
C1		1.5247	1.0842	1.0842	1.0842	2.1671	2.1671	2.1671
C2	1.5247		2.1671	2.1671	2.1671	1.0842	1.0842	1.0842
H3	1.0842	2.1671		1.7507	1.7507	3.0690	2.5208	2.5208
H4	1.0842	2.1671	1.7507		1.7507	2.5208	2.5208	3.0690
H5	1.0842	2.1671	1.7507	1.7507		2.5208	3.0690	2.5208
H6	2.1671	1.0842	3.0690	2.5208	2.5208		1.7507	1.7507
H7	2.1671	1.0842	2.5208	2.5208	3.0690	1.7507		1.7507
H8	2.1671	1.0842	2.5208	3.0690	2.5208	1.7507	1.7507

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	111.212	C1	C2	H7	111.212
C1	C2	H8	111.212	C2	C1	H3	111.212
C2	C1	H4	111.212	C2	C1	H5	111.212
H3	C1	H4	107.675	H3	C1	H5	107.675
H4	C1	H5	107.675	H6	C2	H7	107.675
H6	C2	H8	107.675	H7	C2	H8	107.675

All results from a given calculation for C₂H₆ (Ethane)

using model chemistry: HF/6-311+G(3df,2p)

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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Calc. vs exp. Bad Vib. HF vs MP2 Bad scale factors Low excited states Oddities NaCN Is not linear FAQ Help Units Choose Units Energy Bond length Rotational Constant Moment of Inertia Dipole and Quadrupole Polarizability Explanations Hartree cm-1 Debye Credits Just show me Show me a calculated geometry Summary Using older interface Limit Basis sets Method options List Recent molecules Choose a few Molecules Number of atoms By heavy atoms Diatomics InChI Deuterated Dimers Geometry Point group Point group count Bonds types Isodesmic reactions Bad point group Multiple conformers, states Vibrations Big anharmonicity Energy Enthalpy at 0 Kelvin Similar molecules Similar Isomers Cis/trans Tautomers Multiple conformers, states Ions, Dipoles, etc. List Ions Ionization changes point group Dipole Quadrupole Polarizability Proton Affinities Index of CCCBDB Feedback Error form Wants
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Number	Element	Mulliken
1	C	-0.351
2	C	-0.351
3	H	0.117
4	H	0.117
5	H	0.117
6	H	0.117
7	H	0.117
8	H	0.117

<r²>	30.557
(<r²>)^1/2	5.528

All results from a given calculation for C2H6 (Ethane)

using model chemistry: HF/6-311+G(3df,2p)

States and conformations

All results from a given calculation for C₂H₆ (Ethane)